ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione

C16H27NO2 — CID 144576357

IUPACethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione
SMILESC=C1C(=C)C(=O)N(CC(CC)CCCC)C1=O.CC
InChIInChI=1S/C14H21NO2.C2H6/c1-5-7-8-12(6-2)9-15-13(16)10(3)11(4)14(15)17;1-2/h12H,3-9H2,1-2H3;1-2H3
InChIKeyHVSFZQGNUKYHPS-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.71
Rot. Bonds6

About ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione

ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione (PubChem CID 144576357) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Nameethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione
PubChem CID144576357
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione
SMILESC=C1C(=C)C(=O)N(CC(CC)CCCC)C1=O.CC
InChIInChI=1S/C14H21NO2.C2H6/c1-5-7-8-12(6-2)9-15-13(16)10(3)11(4)14(15)17;1-2/h12H,3-9H2,1-2H3;1-2H3
InChIKeyHVSFZQGNUKYHPS-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-Methylene-1-nonylpyrrolidine-2,5-dione
CID 512825
3-Methylene-1-octylpyrrolidine-2,5-dione
CID 512827
1-(2-Ethylhexyl)-3-methylidenepyrrolidine-2,5-dione
CID 22245524
1-Dodecyl-3-methylidenepyrrolidine-2,5-dione
CID 22245525
1-(Cyclohexylmethyl)-3-methylidenepyrrolidin-2-one
CID 57270156
1-Ethyl-3-hexyl-4-methylidenepyrrolidine-2,5-dione
CID 68406887
2,5-Bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 101884892
3-Methylidene-1-octadecylpyrrolidine-2,5-dione
CID 129118129
1-Hexyl-3-methylidenepyrrolidine-2,5-dione
CID 139782842
1-Docosyl-3-methylidenepyrrolidine-2,5-dione
CID 140275779
1-(2-Ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione
CID 144148789
1-(3,3-Dimethyl-2-methylideneheptyl)pyrrolidine-2,5-dione;ethane
CID 144721101

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione?
The IUPAC name of ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione (CID 144576357) is ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione.
What is the SMILES notation for ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione?
The canonical SMILES for ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione is C=C1C(=C)C(=O)N(CC(CC)CCCC)C1=O.CC.
What is the InChIKey of ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione?
The InChIKey is HVSFZQGNUKYHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C2H6/c1-5-7-8-12(6-2)9-15-13(16)10(3)11(4)14(15)17;1-2/h12H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione?
ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione has a molecular weight of 265.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethylhexyl)-3,4-dimethylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 144576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).